Lamiide
PubChem CID: 443327
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| Compound Synonyms | Lamiide, 27856-54-8, MEGxp0_001046, ACon1_001080, Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-, methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, AC1L9EFZ, NSC 729641, Methyl (1S,4ar,6S,7R,7as)-4a,6,7-trihydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid, methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, Methyl (1S,4ar,6S,7R,7as)-4a,6,7-trihydroxy-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid, CHEBI:6362, STOCK1N-53706, HY-N3408, NSC729641, AKOS030504080, Lamiide, >=95% (LC/MS-ELSD), NSC-729641, NCGC00169696-01, NCGC00169696-02, DA-54775, MS-27412, CS-0024152, NS00097605, BRD-K09616128-001-01-4, Q27107164, Cyclopenta[c]pyran-4-carboxylic acid, 1-(-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, [1S-(1,4a,6,7,7a)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H]C5)O))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O12 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFYACENSDOLJGQ-SNONCDODSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.888 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.578 |
| Synonyms | lamiide |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | Lamiide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 422.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.1505746000000006 |
| Inchi | InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 |
| Smiles | C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citharexylum Spinosum (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084